MMsINC Database Search


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MMsINC code: MMs00895164

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1cc(NC(=O)N2Cc3c(CC2S(=O)(=O)C)cccc3)c(cc1)C

InChI:

InChI=1/C18H19ClN2O3S/c1-12-7-8-15(19)10-16(12)20-18(22)21-11-14-6-4-3-5-13(14)9-17(21)25(2,23)24/h3-8,10,17H,9,11H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.709 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.16063	SlogP: 3.87569	Reactive groups: 0

Topological Properties
Globularity: 0.074902	Sterimol/B1: 2.22284	Sterimol/B2: 3.41772	Sterimol/B3: 3.44702
Sterimol/B4: 9.11322	Sterimol/L: 15.4655

Surface and Volume Properties
Accessible surface: 575.997	Positive charged surface: 285.455	Negative charged surface: 290.542	Volume: 329.25
Hydrophobic surface: 503.976	Hydrophilic surface: 72.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.